[gmx-users] using nopbc is not equal to using pbc with big box dimensions
Dr. Vitaly Chaban
vvchaban at gmail.com
Tue Dec 3 01:43:45 CET 2013
The fact that images are separated by a distance exceeding the cutoff,
does not mean that they do not interact electrostatically.
I hope the results are not much different...
Dr. Vitaly V. Chaban
> On Mon, Dec 2, 2013 at 11:46 PM, Golshan Hejazi <golshan.hejazi at yahoo.com>wrote:
>> I would like to compute the energy of a system in vacuum. For this I first
>> computed energy by using nopbc and putting rculomb=rvdw=0 ...
>> Then I computed the energy using pbc with a big box dimension (periodic
>> images are separated by a length more than cutoff )... this means that
>> periodic images dont interact ... results are different ... but which one
>> is correct?
>> Can you help me to understand this better
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